[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-(5-chloro-2H-triazol-4-yl)methanone

C12H8Cl2N6O — CID 6405207

IUPAC[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-(5-chloro-2H-triazol-4-yl)methanone
SMILESNc1cc(-c2ccc(Cl)cc2)nn1C(=O)c1n[nH]nc1Cl
InChIInChI=1S/C12H8Cl2N6O/c13-7-3-1-6(2-4-7)8-5-9(15)20(18-8)12(21)10-11(14)17-19-16-10/h1-5H,15H2,(H,16,17,19)
InChIKeyMSVOKKXGRGBWJR-UHFFFAOYSA-N
MW323.14 g/mol
LogP2.25
Rot. Bonds2

About [5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-(5-chloro-2H-triazol-4-yl)methanone

[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-(5-chloro-2H-triazol-4-yl)methanone (PubChem CID 6405207) has the molecular formula C12H8Cl2N6O and a molecular weight of 323.14 g/mol. Its IUPAC name is [5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-(5-chloro-2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-(5-chloro-2H-triazol-4-yl)methanone
PubChem CID6405207
Molecular FormulaC12H8Cl2N6O
Molecular Weight323.14 g/mol
Exact Mass322.01
IUPAC Name[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-(5-chloro-2H-triazol-4-yl)methanone
SMILESNc1cc(-c2ccc(Cl)cc2)nn1C(=O)c1n[nH]nc1Cl
InChIInChI=1S/C12H8Cl2N6O/c13-7-3-1-6(2-4-7)8-5-9(15)20(18-8)12(21)10-11(14)17-19-16-10/h1-5H,15H2,(H,16,17,19)
InChIKeyMSVOKKXGRGBWJR-UHFFFAOYSA-N
XLogP2.25
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-(5-chloro-2H-triazol-4-yl)methanone?
The IUPAC name of [5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-(5-chloro-2H-triazol-4-yl)methanone (CID 6405207) is [5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-(5-chloro-2H-triazol-4-yl)methanone.
What is the SMILES notation for [5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-(5-chloro-2H-triazol-4-yl)methanone?
The canonical SMILES for [5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-(5-chloro-2H-triazol-4-yl)methanone is Nc1cc(-c2ccc(Cl)cc2)nn1C(=O)c1n[nH]nc1Cl.
What is the InChIKey of [5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-(5-chloro-2H-triazol-4-yl)methanone?
The InChIKey is MSVOKKXGRGBWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N6O/c13-7-3-1-6(2-4-7)8-5-9(15)20(18-8)12(21)10-11(14)17-19-16-10/h1-5H,15H2,(H,16,17,19).
What are the key properties of [5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-(5-chloro-2H-triazol-4-yl)methanone?
[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-(5-chloro-2H-triazol-4-yl)methanone has a molecular weight of 323.14 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-(5-chloro-2H-triazol-4-yl)methanone is sourced from PubChem (CID 6405207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).